[QE-users] forrtl: severe (71): integer divide by zero - zhpev_drv.f90 in QE 6.3 and QE 6.4

IORI, Federico federico.iori at airliquide.com
Tue Mar 5 16:23:52 CET 2019 

Hi all. Just to close this topic. I found the apparent bottleneck.

I had a too large value for charge density mixing (mixing_beta). I reduced
from 0.5 to 0,05 and now it seems to work, slowly but properly.

Thanks again!
FF

On Mon, Mar 4, 2019 at 10:52 AM IORI, Federico <federico.iori at airliquide.com>
wrote:

>
>>
>>
>>
> Sorry..shame on me!
>
> Here it is
>
> Intel(R) MPI Library for Linux* OS, Version 2018 Update 3 Build 20180411
> (id: 18329)
>
>
>> that should print out the name and the version of the MPI library you are
>> using.
>>
>> Pietro
>>
>>
>> On 04/03/19 10:12, IORI, Federico wrote:
>>
>>
>>
>> On Mon, Mar 4, 2019 at 9:30 AM Pietro Davide Delugas <pdelugas at sissa.it>
>> wrote:
>>
>>> Hi Federico
>>>
>>> have  you been working with 6.3 stable version or with the develop
>>> version(s) ?
>>>
>>
>> 6.3 stable version always
>>
>>
>>> does the error occur with this system or also with other systems ?
>>>
>>
>> For the moment  it occurs with the same system CuFeO2 but in different
>> geometry : periodic supercell ans slabs
>>
>> For the "simple" bulk system I do not get any error. The problems starts
>> when I increase the size of my system. But this error does not come from
>> memory problem, does it ?
>>
>>
>>> what MPI library are you using ?
>>>
>>
>> INTEL MPIRUN that comes along with the MKL and INTEL compiler release
>> 2018$
>>
>>
>>> have you tried to compile using the ELPA library ?
>>>
>>
>> Nope.
>>
>>>
>>> sorry for replying with more questions  and no answer
>>>
>>
>> Don't worry. I really appreciate the effort.
>>
>> Other doubt: could I come from the PS Libray pseudo ?
>> At the beginning I was using the PS libs pseudo compiled by me. Then I
>> switch to the same ones but uploaded on the QE website.
>>
>>
>> Pietro
>>>
>>
>>
>> Thanks again!
>>
>>>
>>>
>>>
>>> On 03/01/2019 04:58 PM, IORI, Federico wrote:
>>>
>>> Hi everybody.
>>> I am working with QE 6.3 and from today also testing QE 6.4 on a CuFeO2
>>> supercell (4x4x1, large system)
>>> Recently (since some weeks) I found randomly but very often this error
>>> poping up after the 1st - 2nd scf iterations after the initialization of
>>> the wfc.
>>>
>>> forrtl: severe (71): integer divide by zero
>>> Image              PC                Routine            Line
>>> Source
>>> pw.x               0000000000CFE59E  Unknown               Unknown
>>> Unknown
>>> libpthread-2.22.s  00007FFFEFCA5C10  Unknown               Unknown
>>> Unknown
>>> libmkl_scalapack_  00007FFFF790512D  pzhbrdb_              Unknown
>>> Unknown
>>> libmkl_scalapack_  00007FFFF781765C  pzherdb_              Unknown
>>> Unknown
>>> libmkl_scalapack_  00007FFFF77842B9  mkl_pzheevd0_         Unknown
>>> Unknown
>>> libmkl_scalapack_  00007FFFF7782984  mkl_pzheevdm_         Unknown
>>> Unknown
>>> libmkl_scalapack_  00007FFFF778191C  pzheevd_              Unknown
>>> Unknown
>>> pw.x               0000000000B8E667  zhpev_module_mp_p        1566
>>> zhpev_drv.f90
>>> pw.x               0000000000B59CD3  pcdiaghg_                 339
>>> cdiaghg.f90
>>> pw.x               0000000000A8B37A  pcegterg_                 957
>>> cegterg.f90
>>> pw.x               0000000000659331  diag_bands_               497
>>> c_bands.f90
>>> pw.x               00000000006569FB  c_bands_                  101
>>> c_bands.f90
>>> pw.x               000000000040CAF1  electrons_scf_            566
>>> electrons.f90
>>> pw.x               0000000000409C04  electrons_                152
>>> electrons.f90
>>> pw.x               00000000005765BA  run_pwscf_                133
>>> run_pwscf.f90
>>> pw.x               00000000004077B5  MAIN__                     98
>>> pwscf.f90
>>> pw.x               000000000040761E  Unknown               Unknown
>>> Unknown
>>> libc-2.22.so       00007FFFEF613725  __libc_start_main     Unknown
>>> Unknown
>>> pw.x               0000000000407529  Unknown               Unknown
>>> Unknown
>>>
>>> Both QE versions are compiled with INTEL 2018 on a Xeon Gold 6128 based
>>> cluster linking MKL libraries
>>> The error is reproduced on all the different nodes of the cluster.
>>>
>>> I check that the zhpev_drv.f90 routine, where the error seems to come
>>> from,  is in the LAXlib  part, but I don't have still any idea about
>>> the why and the how.
>>> I am not convinced it is related to memory problem.
>>>
>>> Is there anyone who can give me some hints?
>>>
>>> In attachment the pw.in and pw.out for sake of completeness.
>>>
>>> Thanks so much.
>>> Federico
>>>
>>> --
>>> Federico IORI
>>>
>>> Computational material scientist
>>>
>>> Paris-Saclay Research Center
>>>
>>> 1 chemin de la Porte des Loges
>>> <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=%214m5%213m4%211s0x47e67e61a4fbbdc7:0xca3bea9e80059880%218m2%213d48.7630415%214d2.1333045> Les
>>> Loges en Josas – 78354 Jouy en Josas cedex Mail:
>>> federico.iori at airliquide.com
>>>
>>> Phone: +33 7 621 605 15
>>>
>>>
>>>
>>>
>>> _______________________________________________
>>> users mailing listusers at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
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>>
>>
>>
>> --
>> Federico IORI
>>
>> Computational material scientist
>>
>> Paris-Saclay Research Center
>>
>> 1 chemin de la Porte des Loges
>> <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045> Les
>> Loges en Josas – 78354 Jouy en Josas cedex Mail:
>> federico.iori at airliquide.com
>>
>> Phone: +33 7 621 605 15
>>
>>
>>
>> _______________________________________________
>> users mailing listusers at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>>
>> _______________________________________________
>> users mailing list
>> users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>
>
>
> --
> Federico IORI
>
> Computational material scientist
>
> Paris-Saclay Research Center
>
> 1 chemin de la Porte des Loges
> <https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045>
> Les Loges en Josas – 78354 Jouy en Josas cedex
> Mail: federico.iori at airliquide.com
>
> Phone: +33 7 621 605 15
>
>
>

-- 
Federico IORI

Computational material scientist

Paris-Saclay Research Center

1 chemin de la Porte des Loges
<https://www.google.com/maps/place/Air+Liquide/@48.8297381,2.2016685,11.75z/data=!4m5!3m4!1s0x47e67e61a4fbbdc7:0xca3bea9e80059880!8m2!3d48.7630415!4d2.1333045>
Les Loges en Josas – 78354 Jouy en Josas cedex
Mail: federico.iori at airliquide.com

Phone: +33 7 621 605 15
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